BioLiP

PDB

BioLiP

PDB CCD ID:

A1BT7

Number of entries in BioLiP:

Chemical formula:

C10 H17 F N3 O7 P

InChI:

InChI=1S/C10H17FN3O7P/c1-10(11)4-14(9(16)13-8(10)12)7-2-5(15)6(21-7)3-20-22(17,18)19/h5-7,15H,2-4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,6+,7+,10-/m0/s1

InChIKey:

TYRMCTVFDIPPHW-DHCFDGJBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1(CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O)F
OpenEye OEToolkits 3.1.0.0	C[C@@]1(CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)F
CACTVS 3.385	C[C]1(F)CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
ACDLabs 14.52	O=P(O)(O)OCC1OC(CC1O)N1CC(C)(F)C(N)=NC1=O
CACTVS 3.385	C[C@]1(F)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N

Name:

2'-deoxy-5-fluoro-5-methyl-5,6-dihydrocytidine 5'-(dihydrogen phosphate)

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).